1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C14H19N3O8S2 — CID 54416049

IUPAC1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)N1
InChIInChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h5,7-8,12,18,20H,1-4,6H2,(H2,15,16,21)(H,22,23,24)/t7-,8-,12-/m0/s1
InChIKeyVXMASKCMCILWMV-UBJUHAIHSA-N
MW421.45 g/mol
LogP-0.17
Rot. Bonds7

About 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54416049) has the molecular formula C14H19N3O8S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54416049
Molecular FormulaC14H19N3O8S2
Molecular Weight421.45 g/mol
Exact Mass421.06
IUPAC Name1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)N1
InChIInChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h5,7-8,12,18,20H,1-4,6H2,(H2,15,16,21)(H,22,23,24)/t7-,8-,12-/m0/s1
InChIKeyVXMASKCMCILWMV-UBJUHAIHSA-N
XLogP-0.17
TPSA167.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54416049) is 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)N1.
What is the InChIKey of 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VXMASKCMCILWMV-UBJUHAIHSA-N. The full InChI is InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h5,7-8,12,18,20H,1-4,6H2,(H2,15,16,21)(H,22,23,24)/t7-,8-,12-/m0/s1.
What are the key properties of 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 421.45 g/mol, XLogP of -0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54416049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).